2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 535791
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c2nc(c(cc2C#N)C)C)cn(nc1)Cc1ccc(cc1)OC
• Canonical SMILES: N#Cc1cc(C)c(nc1c1cnn(c1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H18N4O/c1-13-8-16(9-20)19(22-14(13)2)17-10-21-23(12-17)11-15-4-6-18(24-3)7-5-15/h4-8,10,12H,11H2,1-3H3
• InChIKey: ZWZLXLYGNQTXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2841334
• LogD (pH = 7.4): 3.2841978
• Log P: 3.2841988
• 摩尔折射率: 103.9988 cm^3
• 极化性: 36.44837 Å^3
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.2
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 4